#------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 1000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 generated 0 of 36 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.88 | 12.37 Mbytes Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz 0 25.672275 233.137 2339.8501 87296.998 1.3907126 838.84076 -233.86604 -7624.5251 988.11287 626.99284 357.77176 -141879.84 45 45 43.109629 1.5707963 1.5707963 1.5707963 1.4210855e-14 -2.1707081e-12 -1.3429258e-12 100 17.988613 178.71315 2501.6232 87296.998 1.3907126 157.40261 142.31635 -7804.5886 994.43643 405.94523 -140.67443 -141264.31 45 45 43.109629 1.5707963 1.5707963 1.5707963 6.2883032e-13 -5.3290705e-14 -3.2684966e-13 200 20.817441 180.22561 2294.9792 87296.998 1.3907126 1065.9722 -483.52317 -7467.3867 627.35715 542.48763 422.01345 -142054.79 45 45 43.109629 1.5707963 1.5707963 1.5707963 -1.9895197e-12 1.0729195e-12 -1.2931878e-12 300 15.985248 171.72524 1867.593 87296.998 1.3907126 885.65282 601.57058 -7090.0023 1024.4635 997.64087 206.6928 -143687.56 45 45 43.109629 1.5707963 1.5707963 1.5707963 5.819345e-12 -2.9487524e-13 -6.8567374e-13 400 19.94637 179.00011 1575.528 87296.998 1.3907126 1082.9282 396.31685 -6205.829 553.9482 952.28735 183.62128 -144803.59 45 45 43.109629 1.5707963 1.5707963 1.5707963 9.8054898e-13 1.1013412e-12 -2.2133406e-12 500 21.905267 178.3907 2239.534 87296.998 1.3907126 674.13223 -3.665491 -7389.0687 752.41078 718.52269 453.26585 -142266.63 45 45 43.109629 1.5707963 1.5707963 1.5707963 -1.7443824e-12 1.5560886e-12 1.055156e-12 600 20.874674 180.4157 1984.6653 87296.998 1.3907126 1018.8506 257.6232 -7230.4696 536.33906 332.17631 18.206955 -143240.62 45 45 43.109629 1.5707963 1.5707963 1.5707963 -2.2168933e-12 -2.9132252e-12 -3.9790393e-13 700 21.035631 178.50733 1793.5139 87296.998 1.3907126 972.86685 649.31694 -7002.7255 516.5389 766.54776 -31.877089 -143970.67 45 45 43.109629 1.5707963 1.5707963 1.5707963 -1.0231815e-12 -8.2422957e-13 1.1937118e-12 800 21.905256 176.94236 2577.0551 87296.998 1.3907126 296.75396 -471.59364 -7556.3256 855.55282 524.86764 -91.015871 -140977.78 45 45 43.109629 1.5707963 1.5707963 1.5707963 -8.0291329e-13 -7.1409545e-13 -9.6278541e-13 900 17.127261 179.28982 2052.6824 87296.998 1.3907126 1108.3884 119.94057 -7386.3762 432.04965 1157.456 469.57273 -142980.56 45 45 43.109629 1.5707963 1.5707963 1.5707963 4.8778759e-12 1.762146e-12 -1.2079227e-12 1000 20.729499 176.98626 1888.3199 87296.998 1.3907126 924.05869 -36.38848 -6552.6299 698.11617 858.30649 149.29258 -143608.71 45 45 43.109629 1.5707963 1.5707963 1.5707963 1.4850343e-12 1.2967405e-12 -3.6557424e-12 Loop time of 3.23395 on 32 procs for 1000 steps with 9101 atoms 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -141879.843024583 -141941.060678025 -143608.711664285 Force two-norm initial, final = 233.137 176.98626 Force max component initial, final = 25.672275 20.729499 Final line search alpha, max atom move = 3.2866437e-14 6.8130478e-13 Iterations, force evaluations = 1000 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.043 | 2.4412 | 2.9549 | 17.9 | 75.49 Bond | 0.013836 | 0.016101 | 0.018038 | 0.9 | 0.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19805 | 0.71005 | 1.1169 | 33.9 | 21.96 Output | 0.0036631 | 0.0036676 | 0.0037495 | 0.0 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06294 | | | 1.95 Nlocal: 284.406 ave 305 max 256 min Histogram: 1 3 3 4 1 3 4 5 3 5 Nghost: 3720.31 ave 3789 max 3654 min Histogram: 1 1 5 2 8 4 7 2 1 1 Neighs: 84468 ave 103448 max 68934 min Histogram: 5 4 6 2 1 1 5 1 3 4 Total # of neighbors = 2702977 Ave neighs/atom = 296.9978 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 undump sci log 2.3_Velocities.out